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Questions related from Ranga Santosh
I need to optimize few structures in a dielectric medium particularly in phosphoric acid. Can anyone help me with this ? I am unable to find the exact value of dielectric constant of phosphoric...
01 January 2017 4,720 2 View
I have few systems and I would like to calculate binding energy for them using Gaussian 09 package. Could you please anyone suggest how to do it? Thank you so much in advance.
02 February 2016 6,213 13 View
Hi, I calculated total density cubes using SCF and CI methods for both ground and excited states. Now I would like to calculate the difference between those two because it gives the information...
02 February 2016 7,658 3 View
Basically we are trying to calculate the frequency for a particular system but it was stuck in between without showing any error. We are using Gaussian 09 package for our study. The following...
01 January 2016 4,025 3 View
I would like to know the Dielectric constant of a mixture of two solvents. In order to optimize few systems in a particular dielectric constant to study the structural properties of few organic...
11 November 2015 8,587 5 View
I am trying to understand the construction and a clear explanation on NBO analysis. Could you anyone suggest a good text book ? Thank you.
04 April 2015 7,796 5 View
I am trying to optimize DCA-. using gaussian. I just want to get an optimized structure of DCA radical anion. Can anyone help me in this regard ? Thank you.
11 November 2014 2,921 2 View
I am trying to get the UV-Visible spectra for an Ru complex theoretically to compare with the experimental results. During optimization, using scale keyword, we will specify the numerical value...
11 November 2014 3,545 1 View
I am trying to optimize a few Ru complexes. I tried in many ways to optimize them and could not do it. Please can anyone guide me to get rid of this problem? Please see attached. Thank you in advance.
11 November 2014 7,636 8 View
I am trying to get the absorption spectra for a few molecules but I could not reach the experimental value. Can anyone suggest what to do? (Please provide one or two references)
11 November 2014 8,631 4 View
I am trying to optimize a basis set and a particular level of theory to reach the experimental results for UV-Visible spectrum. Can anyone suggest how to incorporate the scaling factors...
10 October 2014 7,401 5 View
Trying to optimize a system in a particular dielectric constant
09 September 2014 3,866 0 View
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11 November 2013 2,798 0 View
